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CHEMBLOCK-ZINC00091988

 MMsINC code: MMs00496394
Type: Neutral
Formula: C11H14N2O4
SMILES:   O(C(=O)CC(N)c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C11H14N2O4/c1-2-17-11(14)7-10(12)8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.45733  SlogP: 1.6433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739621  Sterimol/B1: 2.21871  Sterimol/B2: 4.24804  Sterimol/B3: 4.36965
  Sterimol/B4: 4.39308  Sterimol/L: 15.5169 
 
 Surface and Volume Properties
  Accessible surface: 460.6  Positive charged surface: 265.368  Negative charged surface: 195.232  Volume: 220
  Hydrophobic surface: 274.017  Hydrophilic surface: 186.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00496395
CHEMBLOCK-ZINC00091988